text: First, based on the results of density functional theory calculations. The set with the minimal FOLI is selected for further analysis. Then, after calculating the FOLI for each set, the set with the minimal FOLI is selected. For the selected set, the OSLOs are removed and the oxidation states are assigned based on these OSLOs.In this method, the fragment with the higher electron population gets all the electrons in this orbital. For all the other sets, they become the input for the next-round analysis, and the process repeats until all OSLOs are constructed and all electrons are assigned.